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  • 09월 04일 17시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

제114회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Universality in Surface Mixing Rule of Adsorption Strength for Small Adsorbates on Binary Transition Metal Alloys

2014년 9월 2일 19시 21분 01초
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목 10시 : 50분
환경에너지 - Development of New Materials for Enhancing Energy Conversion and Storage
저자 및
서울시립대학교 화학공학과, Korea
Understanding the adsorption phenomena of small adsorbates that involve in a surface reaction on transition metals is important because their adsorption strength can be descriptors for predicting the catalytic activity. Although density functional theory (DFT) is a fast and economic method to calculate the adsorption energy, tremendous computational efforts are still required to explore it on a wide range of binary transition metal alloys. Using DFT calculations, here we suggest “surface mixing rule” to predict the adsorption energies of H, O, S, CO and OH on binary transition metal alloys, based on the linear interpolation of adsorption energies on each pure surface. We also demonstrate that the 1st layer d-band center of binary transition metal alloys can be predicted from the weighted average of 1st layer d-band center of each pure metal. This can be thought of as an origin of theoretical framework for the surface mixing rule of adsorption energy. As an application, we predict the activity of CO oxidation on bimetallic alloys from the adsorption energies of CO and O easily obtained by the surface mixing rule. Our results provide a useful tool for rapidly estimating the adsorption energies, and furthermore, the catalytic activities on multi-component metal alloy surfaces.